[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate
| Internal ID | eb14a060-2349-4ccf-bef5-210e599eb4b8 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine nucleotide sugars |
| IUPAC Name | [[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate |
| SMILES (Canonical) | CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@@H]([C@@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O |
| InChI | InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8-,9+,10-,11+,14+,15+/m0/s1 |
| InChI Key | PNHLMHWWFOPQLK-RNBWPXLMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23N5O15P2 |
| Molecular Weight | 587.30 g/mol |
| Exact Mass | 587.06658904 g/mol |
| Topological Polar Surface Area (TPSA) | 304.00 Ų |
| XlogP | -5.30 |
| There are no found synonyms. |
![2D Structure of [[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/d9a49450-85da-11ee-ad60-c5095045477c.jpg "2D Structure of [[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.74% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 96.62% | 80.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.85% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.53% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.54% | 95.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.53% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.47% | 94.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.08% | 95.48% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.65% | 89.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.90% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.85% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.83% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.90% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.58% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Arabidopsis thaliana |
| PubChem | 163090134 |
| LOTUS | LTS0171113 |
| wikiData | Q105211937 |